[(2R)-2-hexadecylicosyl] octanoate

C44H88O2 — CID 98094426

IUPAC[(2R)-2-hexadecylicosyl] octanoate
SMILESCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C44H88O2/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-32-35-37-40-43(42-46-44(45)41-38-33-12-9-6-3)39-36-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
InChIKeyJYCUBBLPYZNDAM-VZUYHUTRSA-N
MW649.19 g/mol
LogP16.03
Rot. Bonds40

About [(2R)-2-hexadecylicosyl] octanoate

[(2R)-2-hexadecylicosyl] octanoate (PubChem CID 98094426) has the molecular formula C44H88O2 and a molecular weight of 649.19 g/mol. Its IUPAC name is [(2R)-2-hexadecylicosyl] octanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecylicosyl] octanoate
PubChem CID98094426
Molecular FormulaC44H88O2
Molecular Weight649.19 g/mol
Exact Mass648.68
IUPAC Name[(2R)-2-hexadecylicosyl] octanoate
SMILESCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C44H88O2/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-32-35-37-40-43(42-46-44(45)41-38-33-12-9-6-3)39-36-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
InChIKeyJYCUBBLPYZNDAM-VZUYHUTRSA-N
XLogP16.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecylicosyl] octanoate?
The IUPAC name of [(2R)-2-hexadecylicosyl] octanoate (CID 98094426) is [(2R)-2-hexadecylicosyl] octanoate.
What is the SMILES notation for [(2R)-2-hexadecylicosyl] octanoate?
The canonical SMILES for [(2R)-2-hexadecylicosyl] octanoate is CCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of [(2R)-2-hexadecylicosyl] octanoate?
The InChIKey is JYCUBBLPYZNDAM-VZUYHUTRSA-N. The full InChI is InChI=1S/C44H88O2/c1-4-7-10-13-15-17-19-21-23-24-26-28-30-32-35-37-40-43(42-46-44(45)41-38-33-12-9-6-3)39-36-34-31-29-27-25-22-20-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1.
What are the key properties of [(2R)-2-hexadecylicosyl] octanoate?
[(2R)-2-hexadecylicosyl] octanoate has a molecular weight of 649.19 g/mol, XLogP of 16.03, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecylicosyl] octanoate is sourced from PubChem (CID 98094426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).